1.0 2010-04-08 22:07:56 UTC 2020-02-24 19:10:49 UTC FDB008123 Mesoxalic acid Occurs in Medicago sativa (alfalfa). Tentatively identified in rhizosphere of sterile white mustard plants (Sinapis alba). Mesoxalic acid is found in cereals and cereal products, herbs and spices, and common pea. 2-Oxomalonic acid 2-Oxopropanedioic acid a-KETOMALONate a-KETOMALONic acid alpha-KETOMALONate alpha-Ketomalonic acid Ketomalonate Ketomalonic acid Mesoxalate Mesoxalic acid, 8CI Oxomalonate Oxomalonic acid Propanedioic acid, oxo- (9CI) α-ketomalonate α-ketomalonic acid C3H2O5 118.045 117.990223174 2-oxopropanedioic acid mesoxalic acid 473-90-5 OC(=O)C(=O)C(O)=O InChI=1S/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8) XEEVLJKYYUVTRC-UHFFFAOYSA-N belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Dicarboxylic acids and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Aliphatic acyclic compounds Alpha-hydroxy ketones Alpha-keto acids and derivatives Carboxylic acids Hydrocarbon derivatives Organic oxides Aliphatic acyclic compound Alpha-hydroxy ketone Alpha-keto acid Carbonyl group Carboxylic acid Dicarboxylic acid or derivatives Hydrocarbon derivative Keto acid Ketone Organic oxide Organic oxygen compound Organooxygen compound oxo dicarboxylic acid logp -0.43 ALOGPS logs -0.91 ALOGPS solubility 1.45e+01 g/l ALOGPS logp 0.025 ChemAxon pka_strongest_acidic 1.56 ChemAxon iupac 2-oxopropanedioic acid ChemAxon average_mass 118.045 ChemAxon mono_mass 117.990223174 ChemAxon smiles OC(=O)C(=O)C(O)=O ChemAxon formula C3H2O5 ChemAxon inchi InChI=1S/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8) ChemAxon inchikey XEEVLJKYYUVTRC-UHFFFAOYSA-N ChemAxon polar_surface_area 91.67 ChemAxon refractivity 19.78 ChemAxon polarizability 8.05 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 4580 Specdb::MsIr 4581 Specdb::MsIr 4582 Specdb::CMs 21063 Specdb::CMs 42518 Specdb::CMs 153641 Specdb::MsMs 106257 Specdb::MsMs 106258 Specdb::MsMs 106259 Specdb::MsMs 172941 Specdb::MsMs 172942 Specdb::MsMs 172943 Specdb::MsMs 2230976 Specdb::MsMs 2233241 Specdb::MsMs 2233294 Specdb::MsMs 2311655 Specdb::MsMs 2311656 Specdb::MsMs 2311657 Specdb::MsMs 2650505 Specdb::MsMs 2650506 Specdb::MsMs 2650507 HMDB31522 30842 MAK #<Reference:0x000055ce31aa4448> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Common pea Type 1 specific Pisum sativum 3888 Herbs and Spices Unknown generic